(4-bromophenyl)methyl 2-aminopent-4-ynoate

C12H12BrNO2 — CID 82823834

IUPAC(4-bromophenyl)methyl 2-aminopent-4-ynoate
SMILESC#CCC(N)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2/c1-2-3-11(14)12(15)16-8-9-4-6-10(13)7-5-9/h1,4-7,11H,3,8,14H2
InChIKeyIBWONBLJGKZOKE-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.84
Rot. Bonds4

About (4-bromophenyl)methyl 2-aminopent-4-ynoate

(4-bromophenyl)methyl 2-aminopent-4-ynoate (PubChem CID 82823834) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-aminopent-4-ynoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-aminopent-4-ynoate
PubChem CID82823834
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name(4-bromophenyl)methyl 2-aminopent-4-ynoate
SMILESC#CCC(N)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2/c1-2-3-11(14)12(15)16-8-9-4-6-10(13)7-5-9/h1,4-7,11H,3,8,14H2
InChIKeyIBWONBLJGKZOKE-UHFFFAOYSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
CID 82824972
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
1-(4-bromophenyl)pent-4-yn-2-amine
CID 62232609
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 82824643
(4-bromophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894912
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane
CID 145406009
(4-bromophenyl)methyl 2,4-bis(4-bromophenyl)-4-oxobutanoate
CID 102105842

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-aminopent-4-ynoate?
The IUPAC name of (4-bromophenyl)methyl 2-aminopent-4-ynoate (CID 82823834) is (4-bromophenyl)methyl 2-aminopent-4-ynoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-aminopent-4-ynoate?
The canonical SMILES for (4-bromophenyl)methyl 2-aminopent-4-ynoate is C#CCC(N)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-aminopent-4-ynoate?
The InChIKey is IBWONBLJGKZOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-2-3-11(14)12(15)16-8-9-4-6-10(13)7-5-9/h1,4-7,11H,3,8,14H2.
What are the key properties of (4-bromophenyl)methyl 2-aminopent-4-ynoate?
(4-bromophenyl)methyl 2-aminopent-4-ynoate has a molecular weight of 282.14 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-aminopent-4-ynoate is sourced from PubChem (CID 82823834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).